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{
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"results": [
{
"id": "mp-43134",
"created_at": "2022-09-04T14:43:55.673328Z",
"structure_string": "Na4 Nd4 Ti4 Nb4 O24 F4\n1.0\n7.378429 0.000000 0.000000\n0.000000 7.378429 0.000000\n0.000000 0.000000 10.475477\nNa Nd Ti Nb O F\n4 4 4 4 24 4\ndirect\n0.500000 0.729606 0.000000 Na\n0.500000 0.270394 0.500000 Na\n0.729606 0.500000 0.750000 Na\n0.270394 0.500000 0.250000 Na\n0.000000 0.725994 0.000000 Nd\n0.274006 0.000000 0.250000 Nd\n0.725994 0.000000 0.750000 Nd\n0.000000 0.274006 0.500000 Nd\n0.764671 0.000000 0.250000 Ti\n0.000000 0.235329 0.000000 Ti\n0.235329 0.000000 0.750000 Ti\n0.000000 0.764671 0.500000 Ti\n0.500000 0.757483 0.500000 Nb\n0.242517 0.500000 0.750000 Nb\n0.500000 0.242517 0.000000 Nb\n0.757483 0.500000 0.250000 Nb\n0.556722 0.948101 0.367710 O\n0.751468 0.773190 0.571739 O\n0.958366 0.958366 0.375000 O\n0.041634 0.041634 0.875000 O\n0.051899 0.443278 0.882290 O\n0.041634 0.958366 0.625000 O\n0.226810 0.248532 0.678261 O\n0.226810 0.751468 0.821739 O\n0.248532 0.226810 0.071739 O\n0.443278 0.051899 0.867710 O\n0.437841 0.437841 0.875000 O\n0.443278 0.948101 0.632290 O\n0.562159 0.437841 0.125000 O\n0.562159 0.562159 0.375000 O\n0.556722 0.051899 0.132290 O\n0.773190 0.751468 0.178261 O\n0.751468 0.226810 0.928261 O\n0.773190 0.248532 0.321739 O\n0.948101 0.556722 0.382290 O\n0.958366 0.041634 0.125000 O\n0.948101 0.443278 0.117710 O\n0.051899 0.556722 0.617710 O\n0.248532 0.773190 0.428261 O\n0.437841 0.562159 0.625000 O\n0.741283 0.258717 0.625000 F\n0.258717 0.741283 0.125000 F\n0.258717 0.258717 0.375000 F\n0.741283 0.741283 0.875000 F\n",
"nsites": 44,
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"elements": [
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"Nd",
"Ti",
"Nb",
"O",
"F"
],
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"density": 4.926605581951983,
"density_atomic": 0.07715268839111614,
"volume": 570.2976904310498,
"volume_molar": 7.805484015633379,
"formula_full": "Na4 Nd4 Ti4 Nb4 O24 F4",
"formula_reduced": "NaNdTiNbO6F",
"formula_anonymous": "ABCDEF6",
"energy": -371.05547285,
"energy_per_atom": -8.43307892840909,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:27.865000Z",
"spacegroup": 91
},
{
"id": "mp-1195779",
"created_at": "2022-09-04T14:47:01.958758Z",
"structure_string": "Na4 Nd4 P8 H8 C4 O28\n1.0\n15.299755 0.000000 0.000000\n0.000000 6.751007 0.000000\n0.000000 0.178251 6.829484\nNa Nd P H C O\n4 4 8 8 4 28\ndirect\n0.029155 0.138808 0.800878 Na\n0.529155 0.361192 0.199122 Na\n0.970845 0.861192 0.199122 Na\n0.470845 0.638808 0.800878 Na\n0.101873 0.399350 0.325258 Nd\n0.601873 0.100650 0.674742 Nd\n0.898127 0.600650 0.674742 Nd\n0.398127 0.899350 0.325258 Nd\n0.904529 0.366768 0.178382 P\n0.404529 0.133232 0.821618 P\n0.095471 0.633232 0.821618 P\n0.595471 0.866768 0.178382 P\n0.158338 0.894608 0.470416 P\n0.658338 0.605392 0.529584 P\n0.841662 0.105392 0.529584 P\n0.341662 0.394608 0.470416 P\n0.760784 0.323722 0.313130 H\n0.260784 0.176278 0.686870 H\n0.239216 0.676278 0.686870 H\n0.739216 0.823722 0.313130 H\n0.795776 0.111685 0.186428 H\n0.295776 0.388315 0.813572 H\n0.204224 0.888315 0.813572 H\n0.704224 0.611685 0.186428 H\n0.816556 0.223947 0.291081 C\n0.316556 0.276053 0.708919 C\n0.183444 0.776053 0.708919 C\n0.683444 0.723947 0.291081 C\n0.099109 0.756232 0.355999 O\n0.599109 0.743768 0.644001 O\n0.900891 0.243768 0.644001 O\n0.400891 0.256232 0.355999 O\n0.981376 0.223657 0.134003 O\n0.481376 0.276343 0.865997 O\n0.018624 0.776343 0.865997 O\n0.518624 0.723657 0.134003 O\n0.111991 0.092298 0.510610 O\n0.611991 0.407702 0.489390 O\n0.888009 0.907702 0.489390 O\n0.388009 0.592298 0.510610 O\n0.866921 0.472209 0.995216 O\n0.366921 0.027791 0.004784 O\n0.133079 0.527791 0.004784 O\n0.633079 0.972209 0.995216 O\n0.939660 0.521283 0.324042 O\n0.439660 0.978717 0.675958 O\n0.060340 0.478717 0.675958 O\n0.560340 0.021283 0.324042 O\n0.247737 0.929328 0.371624 O\n0.747737 0.570672 0.628376 O\n0.752263 0.070672 0.628376 O\n0.252263 0.429328 0.371624 O\n0.161152 0.155515 0.081056 O\n0.661152 0.344485 0.918944 O\n0.838848 0.844485 0.918944 O\n0.338848 0.655515 0.081056 O\n",
"nsites": 56,
"nelements": 6,
"elements": [
"Na",
"Nd",
"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-Na-Nd-O-P",
"density": 3.344592142939348,
"density_atomic": 0.07938658139404535,
"volume": 705.4088866988353,
"volume_molar": 7.585842159027282,
"formula_full": "Na4 Nd4 P8 H8 C4 O28",
"formula_reduced": "NaNdP2H2CO7",
"formula_anonymous": "ABCD2E2F7",
"energy": -385.19732658,
"energy_per_atom": -6.8785236889285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.96132658,
"band_gap": 0.2502999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0023275,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.289000Z",
"spacegroup": 14
},
{
"id": "mp-1198806",
"created_at": "2022-09-04T14:45:35.558442Z",
"structure_string": "Na2 Mo6 H58 C16 Br8 O16\n1.0\n11.724960 0.000000 0.000000\n5.777355 10.231923 0.000000\n1.104963 2.843119 12.749323\nNa Mo H C Br O\n2 6 58 16 8 16\ndirect\n0.848214 0.239826 0.354436 Na\n0.151786 0.760174 0.645564 Na\n0.316074 0.132576 0.102936 Mo\n0.683926 0.867424 0.897064 Mo\n0.519244 0.799826 0.112209 Mo\n0.480756 0.200174 0.887791 Mo\n0.648468 0.996854 0.114074 Mo\n0.351532 0.003146 0.885926 Mo\n0.132239 0.143031 0.318039 H\n0.867761 0.856969 0.681961 H\n0.712211 0.117504 0.285439 H\n0.287789 0.882496 0.714561 H\n0.866842 0.068121 0.565444 H\n0.133158 0.931879 0.434556 H\n0.009943 0.230813 0.172764 H\n0.990057 0.769187 0.827236 H\n0.670756 0.530295 0.296080 H\n0.329244 0.469705 0.703920 H\n0.085917 0.435027 0.106543 H\n0.914083 0.564973 0.893457 H\n0.031159 0.413240 0.236961 H\n0.968841 0.586760 0.763039 H\n0.195144 0.384619 0.215118 H\n0.804856 0.615381 0.784882 H\n0.516842 0.520695 0.114999 H\n0.483158 0.479305 0.885001 H\n0.494180 0.474689 0.251359 H\n0.505820 0.525311 0.748641 H\n0.371988 0.628163 0.174181 H\n0.628012 0.371837 0.825819 H\n0.947302 0.960010 0.144306 H\n0.052698 0.039990 0.855694 H\n0.956141 0.914585 0.283974 H\n0.043859 0.085415 0.716026 H\n0.936720 0.814591 0.210497 H\n0.063280 0.185409 0.789503 H\n0.182521 0.085282 0.536149 H\n0.817479 0.914718 0.463851 H\n0.239390 0.168084 0.429791 H\n0.760610 0.831916 0.570209 H\n0.076210 0.255966 0.474448 H\n0.923790 0.744034 0.525552 H\n0.483410 0.261381 0.333183 H\n0.516590 0.738619 0.666817 H\n0.578261 0.107847 0.425091 H\n0.421739 0.892153 0.574909 H\n0.561735 0.260416 0.444914 H\n0.438265 0.739584 0.555086 H\n0.682313 0.331475 0.563686 H\n0.317687 0.668525 0.436314 H\n0.720414 0.184987 0.663675 H\n0.279586 0.815013 0.336325 H\n0.813357 0.269589 0.657178 H\n0.186643 0.730411 0.342822 H\n0.831683 0.390585 0.051587 H\n0.168317 0.609415 0.948413 H\n0.916358 0.227177 0.022278 H\n0.083642 0.772823 0.977722 H\n0.766713 0.278200 0.090733 H\n0.233287 0.721800 0.909267 H\n0.776250 0.633535 0.347019 H\n0.223750 0.366465 0.652981 H\n0.691972 0.591975 0.456987 H\n0.308028 0.408025 0.543013 H\n0.863521 0.486101 0.446111 H\n0.136479 0.513899 0.553889 H\n0.116007 0.373366 0.186883 C\n0.883993 0.626634 0.813117 C\n0.478889 0.560164 0.186724 C\n0.521111 0.439836 0.813276 C\n0.907893 0.918557 0.213521 C\n0.092107 0.081443 0.786479 C\n0.153861 0.158247 0.460931 C\n0.846139 0.841753 0.539069 C\n0.572378 0.204120 0.385026 C\n0.427622 0.795880 0.614974 C\n0.762710 0.240160 0.610070 C\n0.237290 0.759840 0.389930 C\n0.857489 0.284651 0.080968 C\n0.142511 0.715349 0.919032 C\n0.769728 0.549991 0.401259 C\n0.230272 0.450009 0.598741 C\n0.232098 0.961845 0.086809 Br\n0.767902 0.038155 0.913191 Br\n0.465796 0.960491 0.271485 Br\n0.534204 0.039509 0.728515 Br\n0.440981 0.274275 0.094548 Br\n0.559019 0.725725 0.905452 Br\n0.202418 0.281970 0.915375 Br\n0.797582 0.718030 0.084625 Br\n0.156778 0.235844 0.189938 O\n0.843222 0.764156 0.810062 O\n0.543626 0.625777 0.212403 O\n0.456374 0.374223 0.787597 O\n0.769695 0.997565 0.218090 O\n0.230305 0.002435 0.781910 O\n0.107337 0.112343 0.388938 O\n0.892663 0.887657 0.611062 O\n0.687547 0.186194 0.328780 O\n0.312453 0.813806 0.671220 O\n0.852348 0.159995 0.540997 O\n0.147652 0.840005 0.459003 O\n0.925147 0.230507 0.181096 O\n0.074853 0.769493 0.818904 O\n0.748118 0.470022 0.346676 O\n0.251882 0.529978 0.653324 O\n",
"nsites": 106,
"nelements": 6,
"elements": [
"Na",
"Mo",
"H",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-H-Mo-Na-O",
"density": 1.9188732584129007,
"density_atomic": 0.06930269257161484,
"volume": 1529.522101763413,
"volume_molar": 8.689620181462564,
"formula_full": "Na2 Mo6 H58 C16 Br8 O16",
"formula_reduced": "NaMo3H29C8(BrO2)4",
"formula_anonymous": "AB3C4D8E8F29",
"energy": -565.01824474,
"energy_per_atom": -5.330360799433962,
"energy_above_hull": null,
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"energy_uncorrected": -530.54224474,
"band_gap": 1.8284,
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"is_magnetic": true,
"total_magnetization": 22.1793976,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.246000Z",
"spacegroup": 2
},
{
"id": "mp-1197081",
"created_at": "2022-09-04T14:39:05.305463Z",
"structure_string": "Na2 Mn4 Si6 B2 H4 O22\n1.0\n6.921192 0.000000 0.000000\n-1.679858 7.448413 0.000000\n-1.925109 -2.085713 8.562837\nNa Mn Si B H O\n2 4 6 2 4 22\ndirect\n0.112555 0.351331 0.185158 Na\n0.887445 0.648669 0.814842 Na\n0.870702 0.124535 0.390338 Mn\n0.129298 0.875465 0.609662 Mn\n0.381001 0.130478 0.401567 Mn\n0.618999 0.869522 0.598433 Mn\n0.268900 0.471577 0.617053 Si\n0.731100 0.528423 0.382947 Si\n0.538439 0.256790 0.783851 Si\n0.461561 0.743210 0.216149 Si\n0.982592 0.258947 0.772649 Si\n0.017408 0.741053 0.227351 Si\n0.278131 0.127050 0.966805 B\n0.721869 0.872950 0.033195 B\n0.702818 0.137264 0.083573 H\n0.297182 0.862736 0.916427 H\n0.452650 0.237871 0.182656 H\n0.547350 0.762129 0.817344 H\n0.559633 0.922101 0.364195 O\n0.440367 0.077899 0.635805 O\n0.187263 0.314524 0.452438 O\n0.812737 0.685476 0.547562 O\n0.477497 0.214164 0.940392 O\n0.522503 0.785836 0.059608 O\n0.913888 0.077767 0.627848 O\n0.086112 0.922233 0.372152 O\n0.126285 0.227832 0.926455 O\n0.873715 0.772168 0.073545 O\n0.673447 0.314633 0.395727 O\n0.326553 0.685367 0.604273 O\n0.092098 0.444148 0.718021 O\n0.907902 0.555852 0.281979 O\n0.791288 0.321031 0.828728 O\n0.208712 0.678969 0.171272 O\n0.475472 0.437803 0.730796 O\n0.524528 0.562197 0.269204 O\n0.803352 0.071593 0.124525 O\n0.196648 0.928407 0.875475 O\n0.321573 0.141815 0.139556 O\n0.678427 0.858185 0.860444 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Mn",
"Si",
"B",
"H",
"O"
],
"chemical_system": "B-H-Mn-Na-O-Si",
"density": 3.05408725468643,
"density_atomic": 0.09061449361427418,
"volume": 441.4304864988943,
"volume_molar": 6.645891313629053,
"formula_full": "Na2 Mn4 Si6 B2 H4 O22",
"formula_reduced": "NaMn2Si3BH2O11",
"formula_anonymous": "ABC2D2E3F11",
"energy": -312.09582247,
"energy_per_atom": -7.802395561749999,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -290.30982247,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.867000Z",
"spacegroup": 2
},
{
"id": "mp-1191084",
"created_at": "2022-09-04T14:43:17.387263Z",
"structure_string": "Na4 Mn2 P2 H2 O6 F8\n1.0\n-5.519536 0.000279 1.941166\n-0.053369 -0.000918 -7.048814\n0.000029 -7.973815 -0.001026\nNa Mn P H O F\n4 2 2 2 6 8\ndirect\n0.499984 0.000005 0.500005 Na\n0.499993 0.000025 0.000001 Na\n0.480946 0.459093 0.749951 Na\n0.519100 0.540906 0.250044 Na\n0.999937 0.499957 0.000045 Mn\n0.000031 0.500044 0.499992 Mn\n0.955906 0.881092 0.749908 P\n0.044102 0.118909 0.250108 P\n0.915252 0.185698 0.749955 H\n0.084737 0.814286 0.250032 H\n0.810256 0.035093 0.749889 O\n0.189727 0.964885 0.250109 O\n0.919873 0.765605 0.588801 O\n0.080089 0.234419 0.088971 O\n0.080100 0.234395 0.411206 O\n0.919964 0.765566 0.911034 O\n0.061448 0.394788 0.749986 F\n0.938553 0.605210 0.250008 F\n0.235695 0.029576 0.749878 F\n0.764294 0.970430 0.250100 F\n0.632483 0.335219 0.517228 F\n0.367520 0.664810 0.017287 F\n0.367575 0.664814 0.482745 F\n0.632437 0.335176 0.982715 F\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Na",
"Mn",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-Na-O-P",
"density": 2.742764322297403,
"density_atomic": 0.07715633401796786,
"volume": 311.05676942104293,
"volume_molar": 7.805115207518268,
"formula_full": "Na4 Mn2 P2 H2 O6 F8",
"formula_reduced": "Na2MnPHO3F4",
"formula_anonymous": "ABCD2E3F4",
"energy": -149.40847355,
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"energy_uncorrected": -138.25447355,
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"updated_at": "2021-11-28T01:36:08.708000Z",
"spacegroup": 11
},
{
"id": "mp-1205264",
"created_at": "2022-09-04T14:48:02.888481Z",
"structure_string": "Na28 Mn20 P12 H24 O60 F52\n1.0\n-5.417807 -9.337562 -0.113128\n-5.377662 9.314384 0.000000\n-0.253221 -0.146197 -23.232291\nNa Mn P H O F\n28 20 12 24 60 52\ndirect\n0.000000 0.000296 0.750000 Na\n1.000000 0.999704 0.250000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Na\n0.379252 0.000112 0.750044 Na\n1.000000 0.375995 0.750000 Na\n0.620748 0.620860 0.749956 Na\n0.379252 0.379140 0.250044 Na\n0.620748 0.999888 0.249956 Na\n0.000000 0.624005 0.250000 Na\n0.670220 0.635713 0.507586 Na\n0.362441 0.036269 0.506278 Na\n0.964517 0.330773 0.506172 Na\n0.670220 0.034507 0.007586 Na\n0.964517 0.633745 0.006172 Na\n0.362441 0.326172 0.006279 Na\n0.329780 0.364287 0.492414 Na\n0.637559 0.963731 0.493721 Na\n0.035483 0.669227 0.493828 Na\n0.329780 0.965493 0.992414 Na\n0.035483 0.366255 0.993828 Na\n0.637559 0.673828 0.993722 Na\n0.000000 0.687882 0.750000 Na\n0.312088 0.313463 0.748837 Na\n0.687912 0.001375 0.751163 Na\n1.000000 0.312118 0.250000 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{
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{
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"structure_string": "Na2 Mn4 Fe2 Ag2 P6 O24\n1.0\n6.429409 6.108726 0.000000\n-6.429409 6.108726 0.000000\n0.000000 2.722486 6.004251\nNa Mn Fe Ag P O\n2 4 2 2 6 24\ndirect\n0.500668 0.499548 0.251188 Na\n0.500452 0.499332 0.748812 Na\n0.265815 0.734185 0.500000 Mn\n0.730144 0.269856 0.000000 Mn\n0.374098 0.066154 0.612356 Mn\n0.933846 0.625902 0.387644 Mn\n0.618656 0.936063 0.883214 Fe\n0.063937 0.381344 0.116786 Fe\n0.989844 0.010156 0.500000 Ag\n0.014665 0.985335 0.000000 Ag\n0.714568 0.285432 0.500000 P\n0.288408 0.711592 0.000000 P\n0.651933 0.872958 0.379245 P\n0.127042 0.348067 0.620755 P\n0.349027 0.130055 0.119049 P\n0.869945 0.650973 0.880951 P\n0.603184 0.948996 0.570412 O\n0.051004 0.396816 0.429588 O\n0.408393 0.049496 0.933999 O\n0.950504 0.591607 0.066001 O\n0.549829 0.262892 0.473578 O\n0.737108 0.450171 0.526422 O\n0.464675 0.738253 0.997055 O\n0.261747 0.535325 0.002945 O\n0.258836 0.819232 0.788430 O\n0.180768 0.741164 0.211570 O\n0.736486 0.162895 0.714488 O\n0.837105 0.263514 0.285512 O\n0.319346 0.000664 0.348263 O\n0.999336 0.680654 0.651737 O\n0.658116 0.997182 0.149527 O\n0.002818 0.341884 0.850473 O\n0.273443 0.469481 0.568974 O\n0.530519 0.726557 0.431026 O\n0.727308 0.527172 0.924512 O\n0.472828 0.272692 0.075488 O\n0.163290 0.174562 0.645107 O\n0.825438 0.836710 0.354893 O\n0.811591 0.816721 0.881407 O\n0.183279 0.188409 0.118593 O\n",
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"formula_full": "Na2 Mn4 Fe2 Ag2 P6 O24",
"formula_reduced": "NaMn2FeAg(PO4)3",
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"updated_at": "2021-11-28T01:34:37.600000Z",
"spacegroup": 5
},
{
"id": "mp-1180020",
"created_at": "2022-09-04T14:41:15.172785Z",
"structure_string": "Na2 Mn6 Cu2 H48 S8 O48\n1.0\n9.171681 -6.160170 0.000000\n9.171681 6.160170 0.000000\n5.034197 0.000000 9.834851\nNa Mn Cu H S O\n2 6 2 48 8 48\ndirect\n0.503548 0.503548 0.503548 Na\n0.003548 0.003548 0.003548 Na\n0.971750 0.492539 0.068159 Mn\n0.492539 0.068159 0.971750 Mn\n0.068159 0.971750 0.492539 Mn\n0.568159 0.992539 0.471750 Mn\n0.992539 0.471750 0.568159 Mn\n0.471750 0.568159 0.992539 Mn\n0.272052 0.272052 0.272052 Cu\n0.772052 0.772052 0.772052 Cu\n0.612755 0.295310 0.337811 H\n0.295310 0.337811 0.612755 H\n0.337811 0.612755 0.295310 H\n0.837811 0.795310 0.112755 H\n0.795310 0.112755 0.837811 H\n0.112755 0.837811 0.795310 H\n0.669640 0.239308 0.461562 H\n0.239308 0.461562 0.669640 H\n0.461562 0.669640 0.239308 H\n0.961562 0.739308 0.169640 H\n0.739308 0.169640 0.961562 H\n0.169640 0.961562 0.739308 H\n0.711403 0.634473 0.445583 H\n0.634473 0.445583 0.711403 H\n0.445583 0.711403 0.634473 H\n0.945583 0.134473 0.211403 H\n0.134473 0.211403 0.945583 H\n0.211403 0.945583 0.134473 H\n0.725081 0.608941 0.309376 H\n0.608941 0.309376 0.725081 H\n0.309376 0.725081 0.608941 H\n0.809376 0.108941 0.225081 H\n0.108941 0.225081 0.809376 H\n0.225081 0.809376 0.108941 H\n0.898249 0.392613 0.362182 H\n0.392613 0.362182 0.898249 H\n0.362182 0.898249 0.392613 H\n0.862182 0.892613 0.398249 H\n0.892613 0.398249 0.862182 H\n0.398249 0.862182 0.892613 H\n0.789608 0.382682 0.309288 H\n0.382682 0.309288 0.789608 H\n0.309288 0.789608 0.382682 H\n0.809288 0.882682 0.289608 H\n0.882682 0.289608 0.809288 H\n0.289608 0.809288 0.882682 H\n0.744810 0.466441 0.050991 H\n0.466441 0.050991 0.744810 H\n0.050991 0.744810 0.466441 H\n0.550991 0.966441 0.244810 H\n0.966441 0.244810 0.550991 H\n0.244810 0.550991 0.966441 H\n0.843357 0.311399 0.083257 H\n0.311399 0.083257 0.843357 H\n0.083257 0.843357 0.311399 H\n0.583257 0.811399 0.343357 H\n0.811399 0.343357 0.583257 H\n0.343357 0.583257 0.811399 H\n0.182281 0.182281 0.182281 S\n0.682281 0.682281 0.682281 S\n0.676263 0.734577 0.002208 S\n0.734577 0.002208 0.676263 S\n0.002208 0.676263 0.734577 S\n0.502208 0.234577 0.176263 S\n0.234577 0.176263 0.502208 S\n0.176263 0.502208 0.234577 S\n0.648657 0.323619 0.389821 O\n0.323619 0.389821 0.648657 O\n0.389821 0.648657 0.323619 O\n0.889821 0.823619 0.148657 O\n0.823619 0.148657 0.889821 O\n0.148657 0.889821 0.823619 O\n0.659087 0.650000 0.382398 O\n0.650000 0.382398 0.659087 O\n0.382398 0.659087 0.650000 O\n0.882398 0.150000 0.159087 O\n0.150000 0.159087 0.882398 O\n0.159087 0.882398 0.150000 O\n0.860871 0.430259 0.282014 O\n0.430259 0.282014 0.860871 O\n0.282014 0.860871 0.430259 O\n0.782014 0.930259 0.360871 O\n0.930259 0.360871 0.782014 O\n0.360871 0.782014 0.930259 O\n0.790097 0.680641 0.071615 O\n0.680641 0.071615 0.790098 O\n0.071615 0.790098 0.680641 O\n0.571615 0.180641 0.290097 O\n0.180641 0.290097 0.571615 O\n0.290097 0.571615 0.180641 O\n0.101814 0.564038 0.121531 O\n0.564038 0.121531 0.101814 O\n0.121531 0.101814 0.564038 O\n0.621531 0.064038 0.601814 O\n0.064038 0.601814 0.621531 O\n0.601814 0.621531 0.064038 O\n0.839069 0.409321 0.026797 O\n0.409321 0.026797 0.839069 O\n0.026797 0.839069 0.409321 O\n0.526797 0.909321 0.339069 O\n0.909321 0.339069 0.526797 O\n0.339069 0.526797 0.909321 O\n0.853548 0.055140 0.576159 O\n0.055140 0.576159 0.853548 O\n0.576159 0.853548 0.055140 O\n0.076159 0.555140 0.353548 O\n0.555140 0.353548 0.076159 O\n0.353548 0.076159 0.555140 O\n0.118524 0.287921 0.069688 O\n0.287921 0.069688 0.118524 O\n0.069688 0.118524 0.287921 O\n0.569688 0.787921 0.618524 O\n0.787921 0.618524 0.569688 O\n0.618524 0.569688 0.787921 O\n",
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"elements": [
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],
"chemical_system": "Cu-H-Mn-Na-O-S",
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"density_atomic": 0.10258064665716023,
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"volume_molar": 5.870640277914108,
"formula_full": "Na2 Mn6 Cu2 H48 S8 O48",
"formula_reduced": "NaMn3CuH24(SO6)4",
"formula_anonymous": "ABC3D4E24F24",
"energy": -666.49990102,
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},
{
"id": "mp-1221479",
"created_at": "2022-09-04T14:44:29.402205Z",
"structure_string": "Na6 Mn4 Cu2 H20 S8 O34\n1.0\n-7.657902 0.000000 1.452647\n0.021722 0.000000 -7.879864\n0.000000 -14.567968 0.000000\nNa Mn Cu H S O\n6 4 2 20 8 34\ndirect\n0.150327 0.783937 0.751808 Na\n0.849673 0.216063 0.251808 Na\n0.467081 0.192588 0.401582 Na\n0.532919 0.807412 0.901582 Na\n0.513641 0.802643 0.592228 Na\n0.486359 0.197357 0.092228 Na\n0.763942 0.343401 0.613923 Mn\n0.236058 0.656599 0.113923 Mn\n0.235305 0.656882 0.385287 Mn\n0.764695 0.343118 0.885287 Mn\n0.305494 0.279042 0.749742 Cu\n0.694506 0.720958 0.249742 Cu\n0.692191 0.561909 0.474440 H\n0.307809 0.438091 0.974440 H\n0.308173 0.438102 0.525550 H\n0.691827 0.561898 0.025550 H\n0.864292 0.129711 0.481481 H\n0.135708 0.870289 0.981481 H\n0.135656 0.871285 0.518086 H\n0.864344 0.128715 0.018086 H\n0.045671 0.198161 0.535257 H\n0.954329 0.801839 0.035257 H\n0.954097 0.802456 0.464314 H\n0.045903 0.197544 0.964314 H\n0.807824 0.444664 0.429512 H\n0.192176 0.555336 0.929512 H\n0.191371 0.554595 0.570301 H\n0.808629 0.445405 0.070301 H\n0.883262 0.011401 0.747508 H\n0.116738 0.988599 0.247508 H\n0.811292 0.825712 0.707222 H\n0.188708 0.174288 0.207222 H\n0.051760 0.384743 0.749692 S\n0.948240 0.615257 0.249692 S\n0.512493 0.526306 0.749353 S\n0.487507 0.473694 0.249353 S\n0.349356 0.132457 0.620514 S\n0.650644 0.867543 0.120514 S\n0.650498 0.867080 0.380062 S\n0.349502 0.132920 0.880062 S\n0.035389 0.496799 0.665386 O\n0.964611 0.503201 0.165386 O\n0.964410 0.504566 0.334443 O\n0.035590 0.495434 0.834443 O\n0.917515 0.188316 0.537885 O\n0.082485 0.811684 0.037885 O\n0.081853 0.808738 0.462894 O\n0.918147 0.191262 0.962894 O\n0.634724 0.542182 0.665420 O\n0.365276 0.457818 0.165420 O\n0.372871 0.466102 0.334960 O\n0.627129 0.533898 0.834960 O\n0.545282 0.131413 0.606834 O\n0.454718 0.868587 0.106834 O\n0.454728 0.867607 0.394478 O\n0.545273 0.132393 0.894478 O\n0.441601 0.692544 0.749514 O\n0.558399 0.307456 0.249514 O\n0.874331 0.253052 0.749512 O\n0.125669 0.746948 0.249512 O\n0.890656 0.888507 0.752724 O\n0.109344 0.111493 0.252724 O\n0.288424 0.215581 0.534512 O\n0.711576 0.784419 0.034512 O\n0.712281 0.784888 0.466326 O\n0.287719 0.215112 0.966326 O\n0.714248 0.440921 0.476021 O\n0.285752 0.559079 0.976021 O\n0.285770 0.559025 0.524152 O\n0.714230 0.440975 0.024152 O\n0.263748 0.942342 0.618218 O\n0.736252 0.057658 0.118218 O\n0.735426 0.057148 0.381758 O\n0.264574 0.942852 0.881758 O\n",
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],
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"density": 2.4672097042995764,
"density_atomic": 0.08422312925120021,
"volume": 878.6185060791419,
"volume_molar": 7.1502220512831185,
"formula_full": "Na6 Mn4 Cu2 H20 S8 O34",
"formula_reduced": "Na3Mn2CuH10S4O17",
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"energy": -442.30303407,
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"updated_at": "2021-11-28T01:36:40.058000Z",
"spacegroup": 4
}
]
}